Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte

Abstract

In this work the effect of structural defects caused by doping and vacancies on the elastic properties and self-diffusion coefficient of Li ions in the Li3OCl superionic conductor was investigated. In contrast to previous studies where high Li-ion diffusion in Li3OCl was attributed to the Li-ion vacancies and interstitials, we found that both the type and distribution of defects in Li3OCl significantly affected the diffusion coefficient, and the highest conductivity was obtained in a sample with a regular distribution of LiCl Schottky defects. Since the defect distribution will be determined by the experimental sample preparation, this provides a guide to improve the conductivity of Li3OCl electrolyte. Moreover, the introduction of these defects only causes minor changes in the elastic properties of Li3OCl solid electrolytes, which benefits the design of all-solid-state Li-ion batteries with high performance.